CID 131752648

Ent-1(10)-halimene-15,19-dioic acid

Structural Information

Molecular Formula
C20H32O4
SMILES
CC1CCC2C(=CCCC2(C)C(=O)O)C1(C)CCC(C)CC(=O)O
InChI
InChI=1S/C20H32O4/c1-13(12-17(21)22)9-11-19(3)14(2)7-8-16-15(19)6-5-10-20(16,4)18(23)24/h6,13-14,16H,5,7-12H2,1-4H3,(H,21,22)(H,23,24)
InChIKey
RGUIVLSKJWVPDX-UHFFFAOYSA-N
Compound name
5-(4-carboxy-3-methylbutyl)-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.23007 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.237346 181.9
[M+Na]+ 359.219288 185.3
[M-H]- 335.222794 182.0
[M+NH4]+ 354.263893 199.1
[M+K]+ 375.193228 182.6
[M+H-H2O]+ 319.227330 177.6
[M+HCOO]- 381.228271 191.7
[M+CH3COO]- 395.243921 210.4
[M+Na-2H]- 357.204736 179.9
[M]+ 336.22952142 179.6
[M]- 336.23061858 179.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.